2-[4-fluoro-5-(2-fluoro-3-pyridinyl)-1-[(4-methoxy-2-pyridinyl)sulfonyl]pyrrol-3-yl]ethylcarbamic acid

C18H16F2N4O5S — CID 67311847

IUPAC2-[4-fluoro-5-(2-fluoro-3-pyridinyl)-1-[(4-methoxy-2-pyridinyl)sulfonyl]pyrrol-3-yl]ethylcarbamic acid
SMILESCOc1ccnc(S(=O)(=O)n2cc(CCNC(=O)O)c(F)c2-c2cccnc2F)c1
InChIInChI=1S/C18H16F2N4O5S/c1-29-12-5-8-21-14(9-12)30(27,28)24-10-11(4-7-23-18(25)26)15(19)16(24)13-3-2-6-22-17(13)20/h2-3,5-6,8-10,23H,4,7H2,1H3,(H,25,26)
InChIKeyLSVFVWPCFMRLKB-UHFFFAOYSA-N
MW438.41 g/mol
LogP2.28
Rot. Bonds7

About 2-[4-fluoro-5-(2-fluoro-3-pyridinyl)-1-[(4-methoxy-2-pyridinyl)sulfonyl]pyrrol-3-yl]ethylcarbamic acid

2-[4-fluoro-5-(2-fluoro-3-pyridinyl)-1-[(4-methoxy-2-pyridinyl)sulfonyl]pyrrol-3-yl]ethylcarbamic acid (PubChem CID 67311847) has the molecular formula C18H16F2N4O5S and a molecular weight of 438.41 g/mol. Its IUPAC name is 2-[4-fluoro-5-(2-fluoro-3-pyridinyl)-1-[(4-methoxy-2-pyridinyl)sulfonyl]pyrrol-3-yl]ethylcarbamic acid.

Molecular Properties

Compound Name2-[4-fluoro-5-(2-fluoro-3-pyridinyl)-1-[(4-methoxy-2-pyridinyl)sulfonyl]pyrrol-3-yl]ethylcarbamic acid
PubChem CID67311847
Molecular FormulaC18H16F2N4O5S
Molecular Weight438.41 g/mol
Exact Mass438.08
IUPAC Name2-[4-fluoro-5-(2-fluoro-3-pyridinyl)-1-[(4-methoxy-2-pyridinyl)sulfonyl]pyrrol-3-yl]ethylcarbamic acid
SMILESCOc1ccnc(S(=O)(=O)n2cc(CCNC(=O)O)c(F)c2-c2cccnc2F)c1
InChIInChI=1S/C18H16F2N4O5S/c1-29-12-5-8-21-14(9-12)30(27,28)24-10-11(4-7-23-18(25)26)15(19)16(24)13-3-2-6-22-17(13)20/h2-3,5-6,8-10,23H,4,7H2,1H3,(H,25,26)
InChIKeyLSVFVWPCFMRLKB-UHFFFAOYSA-N
XLogP2.28
TPSA123.41 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.41
LogP ≤ 52.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze 2-[4-fluoro-5-(2-fluoro-3-pyridinyl)-1-[(4-methoxy-2-pyridinyl)sulfonyl]pyrrol-3-yl]ethylcarbamic acid with MolForge

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Related Compounds

2-[4-fluoro-5-(2-fluoro-3-pyridinyl)-1-[(5-fluoro-3-pyridinyl)sulfonyl]pyrrol-3-yl]ethylcarbamic acid
CID 67313273
2-[1-[1-(difluoromethyl)pyrazol-4-yl]sulfonyl-4-fluoro-5-(2-fluoro-3-pyridinyl)pyrrol-3-yl]ethylcarbamic acid
CID 69274645
2-[4-fluoro-5-(2-fluoro-3-pyridinyl)-1-[3-(methylsulfanylmethyl)phenyl]sulfonylpyrrol-3-yl]ethylcarbamic acid
CID 69275714
[4-fluoro-5-(2-fluoro-3-pyridinyl)-1-[(3-methyl-2-pyridinyl)sulfonyl]pyrrol-3-yl]methyl-methylcarbamic acid
CID 67313140
[4-fluoro-5-(2-fluoro-3-pyridinyl)-1-(2-methylfuran-3-yl)sulfonylpyrrol-3-yl]methyl-methylcarbamic acid
CID 67399042
but-2-enedioic acid;1-[4-fluoro-5-(2-fluoro-3-pyridinyl)-1-[(3-methyl-2-pyridinyl)sulfonyl]pyrrol-3-yl]-N-methylmethanamine
CID 67177729
[4-fluoro-5-(2-fluoro-3-pyridinyl)-1-[(6-fluoro-2-pyridinyl)sulfonyl]pyrrol-3-yl]methyl N-tert-butyl-N-methylcarbamate
CID 91585404
[4-fluoro-5-(2-fluoro-3-pyridinyl)-1-thiophen-3-ylsulfonylpyrrol-3-yl]methyl-methylcarbamic acid
CID 69275723
(E)-but-2-enedioic acid;1-[5-(2-fluoro-3-pyridinyl)-1-(3-methoxyphenyl)sulfonylpyrrol-3-yl]-N-methylmethanamine
CID 67397796
5-chloro-3-fluoro-2-methylpyridine;1-[4-fluoro-1-[(5-fluoro-6-methyl-3-pyridinyl)sulfonyl]-5-(2-fluoro-3-pyridinyl)pyrrol-3-yl]-N-methylmethanamine
CID 67178858
[1-[1-(3-cyanophenyl)sulfonyl-4-fluoro-5-(2-fluoro-3-pyridinyl)pyrrol-3-yl]-3,3-dimethylbutan-2-yl]carbamic acid
CID 67396708
[5-(2-fluoro-3-pyridinyl)-1-(3-methoxyphenyl)sulfonylpyrrol-3-yl]methyl N-methylcarbamate
CID 140530795

Frequently Asked Questions

What is the IUPAC name of 2-[4-fluoro-5-(2-fluoro-3-pyridinyl)-1-[(4-methoxy-2-pyridinyl)sulfonyl]pyrrol-3-yl]ethylcarbamic acid?
The IUPAC name of 2-[4-fluoro-5-(2-fluoro-3-pyridinyl)-1-[(4-methoxy-2-pyridinyl)sulfonyl]pyrrol-3-yl]ethylcarbamic acid (CID 67311847) is 2-[4-fluoro-5-(2-fluoro-3-pyridinyl)-1-[(4-methoxy-2-pyridinyl)sulfonyl]pyrrol-3-yl]ethylcarbamic acid.
What is the SMILES notation for 2-[4-fluoro-5-(2-fluoro-3-pyridinyl)-1-[(4-methoxy-2-pyridinyl)sulfonyl]pyrrol-3-yl]ethylcarbamic acid?
The canonical SMILES for 2-[4-fluoro-5-(2-fluoro-3-pyridinyl)-1-[(4-methoxy-2-pyridinyl)sulfonyl]pyrrol-3-yl]ethylcarbamic acid is COc1ccnc(S(=O)(=O)n2cc(CCNC(=O)O)c(F)c2-c2cccnc2F)c1.
What is the InChIKey of 2-[4-fluoro-5-(2-fluoro-3-pyridinyl)-1-[(4-methoxy-2-pyridinyl)sulfonyl]pyrrol-3-yl]ethylcarbamic acid?
The InChIKey is LSVFVWPCFMRLKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16F2N4O5S/c1-29-12-5-8-21-14(9-12)30(27,28)24-10-11(4-7-23-18(25)26)15(19)16(24)13-3-2-6-22-17(13)20/h2-3,5-6,8-10,23H,4,7H2,1H3,(H,25,26).
What are the key properties of 2-[4-fluoro-5-(2-fluoro-3-pyridinyl)-1-[(4-methoxy-2-pyridinyl)sulfonyl]pyrrol-3-yl]ethylcarbamic acid?
2-[4-fluoro-5-(2-fluoro-3-pyridinyl)-1-[(4-methoxy-2-pyridinyl)sulfonyl]pyrrol-3-yl]ethylcarbamic acid has a molecular weight of 438.41 g/mol, XLogP of 2.28, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-fluoro-5-(2-fluoro-3-pyridinyl)-1-[(4-methoxy-2-pyridinyl)sulfonyl]pyrrol-3-yl]ethylcarbamic acid is sourced from PubChem (CID 67311847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).